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MMsINC code: MMs02231246

Type: Ionized
Formula: C₁₇H₂₆ClN₃O+2

SMILES:

Clc1cc(C[NH2+]CCC[NH+](CC)CC)c(O)c2ncccc12

InChI:

InChI=1/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5231 kcal/mol

Physical Properties
Molecular Weight: 323.868 g/mol	logS: -2.79156	SlogP: 1.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0329738	Sterimol/B1: 2.3989	Sterimol/B2: 3.46987	Sterimol/B3: 4.48437
Sterimol/B4: 6.41304	Sterimol/L: 17.6218

Surface and Volume Properties
Accessible surface: 616.948	Positive charged surface: 434.213	Negative charged surface: 177.691	Volume: 328.5
Hydrophobic surface: 490.052	Hydrophilic surface: 126.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02231245
NCID-ZINC01571039